Molecule card · MolClass #11470

1952125

1952125: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11470
InChIKey: AHNXFAKMMUOKAK-UHFFFAOYSA-N
Canonical SMILES: c1ccc(c(c1)COCC2CCCN(C2)Cc3cccc(c3)Br)Br
Standard InChI: InChI=1S/C20H23Br2NO/c21-19-8-3-5-16(11-19)12-23-10-4-6-17(13-23)14-24-15-18-7-1-2-9-20(18)22/h1-3,5,7-9,11,17H,4,6,10,12-15H2
Stored Murcko scaffold: O(Cc1ccccc1)CC2CN(Cc3ccccc3)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952125